Bovine Metabolome Database: Showing metabocard for beta-Carboline (BMDB0095967)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-03-10 16:59:00 UTC

Update Date

2020-04-22 18:55:13 UTC

BMDB ID

BMDB0095967

Secondary Accession Numbers

BMDB95967

Metabolite Identification

Common Name

beta-Carboline

Description

beta-Carboline, also known as norharman or 9H-b-carboline, belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review a significant number of articles have been published on beta-Carboline.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,9-Diazafluorene	ChEBI
2-Azacarbazole	ChEBI
9H-beta-Carboline	ChEBI
9H-Pyrido(3,4-b)indole	ChEBI
9H-Pyrido[3,4-b]indole	ChEBI
Carbazoline	ChEBI
Norharman	ChEBI
Norharmane	ChEBI
9H-b-Carboline	Generator
9H-Β-carboline	Generator
b-Carboline	Generator
Β-carboline	Generator
Norharman hydrochloride	MeSH, HMDB
Norhormane	MeSH, HMDB
beta-Carboline	HMDB

Chemical Formula

C₁₁H₈N₂

Average Molecular Weight

168.1946

Monoisotopic Molecular Weight

168.068748266

IUPAC Name

9H-pyrido[3,4-b]indole

Traditional Name

β-carboline

CAS Registry Number

Not Available

SMILES

N1C2=CC=CC=C2C2=CC=NC=C12

InChI Identifier

InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H

InChI Key

AIFRHYZBTHREPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
Indole
Benzenoid
Pyridine
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-carbolines (CHEBI:109895 )
mancude organic heterotricyclic parent (CHEBI:109895 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.56	ALOGPS
logP	1.87	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	5.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	51.32 m³·mol⁻¹	ChemAxon
Polarizability	18.07 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-5900000000-3480c725264b958ffc7f	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-5900000000-3480c725264b958ffc7f	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-0900000000-fcdb4b3e6837a47248e2	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-0900000000-5f1c82b770634430089f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-2900000000-ec1e052158bb7ac51fa5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 11V, negative	splash10-014i-0900000000-8356e3b21f024042498f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 15V, negative	splash10-014i-0900000000-309bca0da39eb9bfe16c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - ESI-QFT 21V, negative	splash10-014i-0900000000-5a054045fb18991566ad	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, negative	splash10-014i-0900000000-6ae41f21021169fba158	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, negative	splash10-014l-0900000000-18f3f6cb6eddcab3e38c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 50V, negative	splash10-03di-9000000000-eebba0b8b6a195a9bcf6	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 6V, negative	splash10-014i-0900000000-bb0bad9db10636d0020a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, negative	splash10-014i-0900000000-81c9902ae9712620ee7b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, negative	splash10-014i-0900000000-2ff64ee76e6f4e6e7b47	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, negative	splash10-014i-0900000000-eb22bb403f17b41824ee	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 13V, negative	splash10-014i-0900000000-710549ac9a89ddcb850f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 15V, negative	splash10-014l-0900000000-0560d33cc2baa8568068	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, negative	splash10-014i-1900000000-e89060680f0fbbb90fc1	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0900000000-7bfe2973a911f7d04882	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0900000000-c64bc52da34801ce4cf5	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-014i-0900000000-730c48ee2c09863f6c4d	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-c27561fcfb62e1fb8dc0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-eb27fd1af093e9373987	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-675b8bf1bb9442b351a3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-6b01d3bcbbc7303b646b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-a18ea037f074412ab5bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-d9a1aef47a4155b550a7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-0900000000-82fd47fe0f1bc435ec2c	View in MoNA